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Cytorhizin B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 2ba128fa-edd6-4af6-8724-181ee5e5c690
Taxonomy Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines
IUPAC Name (1R,9R,17S,20R)-17-(chloromethyl)-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo[8.8.1.11,9.03,8.014,19]icosa-3,5,7,10,12,14(19)-hexaene-7,9,11-triol
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C22H23ClO6/c1-10-8-13(25)17-18-19(10)29-20(3,4)15(9-23)28-22(18)11(2)21(17,26)16-12(24)6-5-7-14(16)27-22/h5-8,11,15,24-26H,9H2,1-4H3/t11-,15-,21+,22+/m1/s1
InChI Key VQZGWGFOMLVNID-IILRZBFSSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C22H23ClO6
Molecular Weight 418.90 g/mol
Exact Mass 418.1183161 g/mol
Topological Polar Surface Area (TPSA) 88.40 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 6
H-Bond Donor 3
Rotatable Bonds 1

Synonyms

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(1R,9R,17S,20R)-17-(chloromethyl)-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo[8.8.1.11,9.03,8.014,19]icosa-3,5,7,10,12,14(19)-hexaene-7,9,11-triol
(1R,9R,17S,20R)-17-(chloromethyl)-13,16,16,20-tetramethyl-2,15,18-trioxapentacyclo(8.8.1.11,9.03,8.014,19)icosa-3,5,7,10,12,14(19)-hexaene-7,9,11-triol
RefChem:130383
CHEBI:209458

2D Structure

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2D Structure of Cytorhizin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9445 94.45%
Caco-2 + 0.5000 50.00%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5402 54.02%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8829 88.29%
OATP1B3 inhibitior + 0.9001 90.01%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6639 66.39%
P-glycoprotein inhibitior - 0.5000 50.00%
P-glycoprotein substrate - 0.5415 54.15%
CYP3A4 substrate + 0.6240 62.40%
CYP2C9 substrate - 0.5930 59.30%
CYP2D6 substrate - 0.7321 73.21%
CYP3A4 inhibition - 0.9392 93.92%
CYP2C9 inhibition - 0.8005 80.05%
CYP2C19 inhibition - 0.7218 72.18%
CYP2D6 inhibition - 0.8825 88.25%
CYP1A2 inhibition - 0.7304 73.04%
CYP2C8 inhibition + 0.7135 71.35%
CYP inhibitory promiscuity - 0.7600 76.00%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.8700 87.00%
Carcinogenicity (trinary) Non-required 0.5713 57.13%
Eye corrosion - 0.9870 98.70%
Eye irritation - 0.8930 89.30%
Skin irritation - 0.7428 74.28%
Skin corrosion - 0.8940 89.40%
Ames mutagenesis - 0.5100 51.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7001 70.01%
Micronuclear - 0.5741 57.41%
Hepatotoxicity - 0.6000 60.00%
skin sensitisation - 0.7934 79.34%
Respiratory toxicity - 0.5667 56.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.5625 56.25%
Nephrotoxicity + 0.5360 53.60%
Acute Oral Toxicity (c) III 0.5463 54.63%
Estrogen receptor binding + 0.8362 83.62%
Androgen receptor binding + 0.7431 74.31%
Thyroid receptor binding + 0.8330 83.30%
Glucocorticoid receptor binding + 0.7856 78.56%
Aromatase binding + 0.7466 74.66%
PPAR gamma + 0.8055 80.55%
Honey bee toxicity - 0.8727 87.27%
Biodegradation - 0.9500 95.00%
Crustacea aquatic toxicity + 0.5300 53.00%
Fish aquatic toxicity + 0.9614 96.14%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.78% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 94.17% 94.73%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.55% 86.33%
CHEMBL3492 P49721 Proteasome Macropain subunit 89.70% 90.24%
CHEMBL2581 P07339 Cathepsin D 88.13% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 87.38% 96.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.04% 95.56%
CHEMBL1951 P21397 Monoamine oxidase A 85.34% 91.49%
CHEMBL4208 P20618 Proteasome component C5 84.58% 90.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.97% 96.95%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.05% 100.00%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.39% 93.99%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 81.94% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 81.27% 99.15%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 146683153
LOTUS LTS0111528
wikiData Q105291630